(2-chloro-4-methylquinolin-3-yl)boronic acid

C10H9BClNO2 — CID 22091752

IUPAC(2-chloro-4-methylquinolin-3-yl)boronic acid
SMILESCc1c(B(O)O)c(Cl)nc2ccccc12
InChIInChI=1S/C10H9BClNO2/c1-6-7-4-2-3-5-8(7)13-10(12)9(6)11(14)15/h2-5,14-15H,1H3
InChIKeyFCOMGYKUFISTFV-UHFFFAOYSA-N
MW221.45 g/mol
LogP0.88
Rot. Bonds1

About (2-chloro-4-methylquinolin-3-yl)boronic acid

(2-chloro-4-methylquinolin-3-yl)boronic acid (PubChem CID 22091752) has the molecular formula C10H9BClNO2 and a molecular weight of 221.45 g/mol. Its IUPAC name is (2-chloro-4-methylquinolin-3-yl)boronic acid.

Molecular Properties

Compound Name(2-chloro-4-methylquinolin-3-yl)boronic acid
PubChem CID22091752
Molecular FormulaC10H9BClNO2
Molecular Weight221.45 g/mol
Exact Mass221.04
IUPAC Name(2-chloro-4-methylquinolin-3-yl)boronic acid
SMILESCc1c(B(O)O)c(Cl)nc2ccccc12
InChIInChI=1S/C10H9BClNO2/c1-6-7-4-2-3-5-8(7)13-10(12)9(6)11(14)15/h2-5,14-15H,1H3
InChIKeyFCOMGYKUFISTFV-UHFFFAOYSA-N
XLogP0.88
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.45
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-methylquinolin-3-yl)boronic acid?
The IUPAC name of (2-chloro-4-methylquinolin-3-yl)boronic acid (CID 22091752) is (2-chloro-4-methylquinolin-3-yl)boronic acid.
What is the SMILES notation for (2-chloro-4-methylquinolin-3-yl)boronic acid?
The canonical SMILES for (2-chloro-4-methylquinolin-3-yl)boronic acid is Cc1c(B(O)O)c(Cl)nc2ccccc12.
What is the InChIKey of (2-chloro-4-methylquinolin-3-yl)boronic acid?
The InChIKey is FCOMGYKUFISTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BClNO2/c1-6-7-4-2-3-5-8(7)13-10(12)9(6)11(14)15/h2-5,14-15H,1H3.
What are the key properties of (2-chloro-4-methylquinolin-3-yl)boronic acid?
(2-chloro-4-methylquinolin-3-yl)boronic acid has a molecular weight of 221.45 g/mol, XLogP of 0.88, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-methylquinolin-3-yl)boronic acid is sourced from PubChem (CID 22091752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).